============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 4 1.000 4.318 10.543 -7.993 -99.200 -91.000 PHE 17 1.000 0.022 4.834 -4.001 -99.200 -91.000 TYR 24 0.840 2.922 4.523 13.029 -99.200 -91.000 PHE 44 1.000 7.053 -2.616 -0.091 -99.200 -91.000 HIS 52 0.900 3.538 16.187 -8.078 -99.200 -91.000 TYR 59 0.840 -6.191 11.343 -6.369 -99.200 -91.000 PHE 73 1.000 -5.563 2.150 -3.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jhbA7 ALA 2 HA -0.33 -0.08 0.16 -0.75 4.34 3.33 1jhbA7 ALA 2 HB3 -0.26 -0.01 -0.03 -0.04 1.41 1.07 1jhbA7 GLN 3 H -0.34 0.15 0.08 -0.55 8.47 7.82 1jhbA7 GLN 3 HA -1.58 0.16 0.29 -0.75 4.36 2.48 1jhbA7 GLN 3 HB2 -0.19 -0.10 0.20 -0.04 2.15 2.01 1jhbA7 GLN 3 HB3 -0.18 0.07 0.04 -0.04 2.02 1.91 1jhbA7 GLN 3 HG2 -0.23 0.06 0.02 -0.04 2.40 2.20 1jhbA7 GLN 3 HG3 -0.26 0.03 0.07 -0.04 2.39 2.18 1jhbA7 GLN 3 HE21 -0.09 -0.06 0.06 -0.04 6.97 6.83 1jhbA7 GLN 3 HE22 -0.03 0.03 0.02 -0.04 7.69 7.67 1jhbA7 GLU 4 H -0.15 0.16 0.09 -0.55 8.60 8.15 1jhbA7 GLU 4 HA -0.04 0.08 0.29 -0.75 4.29 3.86 1jhbA7 GLU 4 HB2 -0.07 0.03 -0.02 -0.04 2.09 1.99 1jhbA7 GLU 4 HB3 -0.04 0.08 0.04 -0.04 1.99 2.03 1jhbA7 GLU 4 HG2 -0.04 0.09 0.00 -0.04 2.34 2.35 1jhbA7 GLU 4 HG3 -0.05 0.02 -0.00 -0.04 2.34 2.27 1jhbA7 PHE 5 H 0.00 0.03 -0.48 -0.55 8.34 7.33 1jhbA7 PHE 5 HA -0.00 0.09 0.28 -0.75 4.62 4.23 1jhbA7 PHE 5 HB2 -0.13 -0.10 -0.05 -0.04 3.15 2.83 1jhbA7 PHE 5 HB3 -0.11 0.12 -0.11 -0.04 3.06 2.93 1jhbA7 PHE 5 HD2 0.08 0.02 0.01 -0.04 7.28 7.35 1jhbA7 PHE 5 HE2 0.15 -0.03 -0.04 -0.04 7.38 7.42 1jhbA7 PHE 5 HZ 0.08 -0.01 -0.07 -0.04 7.32 7.28 1jhbA7 VAL 6 H -0.06 0.28 -0.40 -0.55 8.24 7.51 1jhbA7 VAL 6 HA -0.13 0.12 0.82 -0.75 4.13 4.19 1jhbA7 VAL 6 HB -0.02 0.12 0.17 -0.04 2.12 2.35 1jhbA7 VAL 6 HG13 -0.40 -0.00 -0.13 -0.04 0.97 0.40 1jhbA7 VAL 6 HG23 -0.74 -0.01 -0.05 -0.04 0.95 0.12 1jhbA7 ASN 7 H -0.00 0.56 0.20 -0.55 8.53 8.74 1jhbA7 ASN 7 HA -0.05 0.07 0.12 -0.75 4.76 4.15 1jhbA7 ASN 7 HB2 0.03 -0.07 -0.03 -0.04 2.88 2.77 1jhbA7 ASN 7 HB3 0.02 0.04 -0.03 -0.04 2.79 2.77 1jhbA7 ASN 7 HD21 0.13 -0.07 -0.04 -0.04 7.03 7.02 1jhbA7 ASN 7 HD22 0.16 0.03 -0.01 -0.04 7.74 7.88 1jhbA7 CYS 8 H 0.02 0.45 -0.20 -0.55 8.50 8.22 1jhbA7 CYS 8 HA -0.00 0.13 0.64 -0.75 4.58 4.59 1jhbA7 CYS 8 HB2 -0.01 -0.17 0.05 -0.04 2.97 2.80 1jhbA7 CYS 8 HB3 -0.00 0.11 -0.04 -0.04 2.97 3.00 1jhbA7 LYS 9 H 0.10 0.24 -0.31 -0.55 8.42 7.90 1jhbA7 LYS 9 HA 0.04 0.03 0.49 -0.75 4.32 4.13 1jhbA7 LYS 9 HB2 0.38 0.15 0.15 -0.04 1.87 2.51 1jhbA7 LYS 9 HB3 0.09 -0.10 -0.03 -0.04 1.79 1.70 1jhbA7 LYS 9 HG2 0.15 -0.07 -0.04 -0.04 1.46 1.46 1jhbA7 LYS 9 HG3 0.35 0.05 0.08 -0.04 1.46 1.90 1jhbA7 LYS 9 HD2 0.08 -0.08 -0.01 -0.04 1.69 1.64 1jhbA7 LYS 9 HD3 0.04 0.05 0.03 -0.04 1.68 1.76 1jhbA7 LYS 9 HE2 0.06 -0.03 -0.04 -0.04 2.99 2.94 1jhbA7 LYS 9 HE3 0.06 -0.05 -0.03 -0.04 2.99 2.93 1jhbA7 ILE 10 H 0.03 0.29 -0.15 -0.55 8.25 7.87 1jhbA7 ILE 10 HA -0.04 0.07 0.65 -0.75 4.18 4.10 1jhbA7 ILE 10 HB -0.22 0.06 -0.13 -0.04 1.89 1.56 1jhbA7 ILE 10 HG12 -0.29 -0.05 -0.08 -0.04 1.49 1.02 1jhbA7 ILE 10 HG13 0.12 0.01 -0.04 -0.04 1.21 1.26 1jhbA7 ILE 10 HG23 -0.04 -0.03 -0.05 -0.04 0.93 0.77 1jhbA7 ILE 10 HD13 -0.94 0.00 -0.18 -0.04 0.88 -0.28 1jhbA7 GLN 11 H -0.02 0.20 0.17 -0.55 8.47 8.27 1jhbA7 GLN 11 HA -0.01 0.17 0.40 -0.75 4.36 4.16 1jhbA7 GLN 11 HB2 -0.01 0.03 0.04 -0.04 2.15 2.17 1jhbA7 GLN 11 HB3 -0.01 0.17 -0.20 -0.04 2.02 1.94 1jhbA7 GLN 11 HG2 -0.02 0.04 -0.16 -0.04 2.40 2.22 1jhbA7 GLN 11 HG3 -0.02 -0.12 -0.11 -0.04 2.39 2.11 1jhbA7 GLN 11 HE21 -0.01 -0.03 -0.10 -0.04 6.97 6.79 1jhbA7 GLN 11 HE22 -0.01 0.03 -0.12 -0.04 7.69 7.55 1jhbA7 PRO 12 HA 0.03 -0.05 0.49 -0.51 4.44 4.39 1jhbA7 PRO 12 HB2 0.01 0.06 0.05 -0.04 2.28 2.36 1jhbA7 PRO 12 HB3 0.02 0.08 0.01 -0.04 2.02 2.09 1jhbA7 PRO 12 HG2 0.01 0.04 0.15 -0.04 2.03 2.19 1jhbA7 PRO 12 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1jhbA7 PRO 12 HD2 0.00 0.12 0.16 -0.04 3.68 3.92 1jhbA7 PRO 12 HD3 0.01 0.15 0.12 -0.04 3.65 3.88 1jhbA7 GLY 13 H 0.02 0.06 0.34 -0.55 8.43 8.29 1jhbA7 GLY 13 HA2 0.00 0.15 0.40 -0.51 4.01 4.05 1jhbA7 GLY 13 HA3 0.00 0.19 0.87 -0.51 4.01 4.56 1jhbA7 LYS 14 H 0.00 0.22 0.21 -0.55 8.42 8.29 1jhbA7 LYS 14 HA -0.03 0.19 0.74 -0.75 4.32 4.46 1jhbA7 LYS 14 HB2 -0.02 -0.03 -0.09 -0.04 1.87 1.69 1jhbA7 LYS 14 HB3 -0.04 -0.08 0.02 -0.04 1.79 1.65 1jhbA7 LYS 14 HG2 -0.07 0.21 0.17 -0.04 1.46 1.73 1jhbA7 LYS 14 HG3 -0.04 0.02 0.10 -0.04 1.46 1.50 1jhbA7 LYS 14 HD2 -0.03 -0.04 -0.04 -0.04 1.69 1.53 1jhbA7 LYS 14 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.61 1jhbA7 LYS 14 HE2 -0.05 -0.06 -0.02 -0.04 2.99 2.81 1jhbA7 LYS 14 HE3 -0.09 -0.01 -0.06 -0.04 2.99 2.78 1jhbA7 VAL 15 H -0.07 0.86 0.27 -0.55 8.24 8.76 1jhbA7 VAL 15 HA -0.00 0.12 1.07 -0.75 4.13 4.56 1jhbA7 VAL 15 HB -0.09 0.00 -0.08 -0.04 2.12 1.91 1jhbA7 VAL 15 HG13 -0.03 -0.02 -0.15 -0.04 0.97 0.73 1jhbA7 VAL 15 HG23 -0.02 0.00 -0.22 -0.04 0.95 0.68 1jhbA7 VAL 16 H 0.01 0.76 0.35 -0.55 8.24 8.81 1jhbA7 VAL 16 HA -0.23 0.28 1.04 -0.75 4.13 4.48 1jhbA7 VAL 16 HB -0.08 -0.05 0.08 -0.04 2.12 2.03 1jhbA7 VAL 16 HG13 -0.51 -0.01 -0.13 -0.04 0.97 0.28 1jhbA7 VAL 16 HG23 -0.09 0.09 -0.18 -0.04 0.95 0.72 1jhbA7 VAL 17 H -0.26 0.67 0.31 -0.55 8.24 8.42 1jhbA7 VAL 17 HA 0.03 0.32 0.97 -0.75 4.13 4.70 1jhbA7 VAL 17 HB 0.26 -0.08 0.00 -0.04 2.12 2.26 1jhbA7 VAL 17 HG13 0.14 -0.01 -0.30 -0.04 0.97 0.76 1jhbA7 VAL 17 HG23 0.07 0.03 -0.35 -0.04 0.95 0.65 1jhbA7 PHE 18 H 0.18 0.49 0.22 -0.55 8.34 8.68 1jhbA7 PHE 18 HA 0.08 0.22 0.85 -0.75 4.62 5.01 1jhbA7 PHE 18 HB2 0.10 0.01 0.18 -0.04 3.15 3.40 1jhbA7 PHE 18 HB3 0.04 -0.03 0.04 -0.04 3.06 3.08 1jhbA7 PHE 18 HD2 0.15 0.03 -0.01 -0.04 7.28 7.41 1jhbA7 PHE 18 HE2 0.01 0.12 -0.01 -0.04 7.38 7.47 1jhbA7 PHE 18 HZ -0.06 0.15 0.06 -0.04 7.32 7.43 1jhbA7 ILE 19 H 0.12 0.73 0.33 -0.55 8.25 8.88 1jhbA7 ILE 19 HA 0.10 0.05 0.74 -0.75 4.18 4.31 1jhbA7 ILE 19 HB 0.05 -0.03 -0.09 -0.04 1.89 1.78 1jhbA7 ILE 19 HG12 0.12 0.04 -0.25 -0.04 1.49 1.36 1jhbA7 ILE 19 HG13 0.10 0.13 -0.37 -0.04 1.21 1.02 1jhbA7 ILE 19 HG23 0.10 0.03 -0.27 -0.04 0.93 0.75 1jhbA7 ILE 19 HD13 0.04 -0.02 -0.41 -0.04 0.88 0.45 1jhbA7 LYS 20 H 0.06 0.25 0.14 -0.55 8.42 8.31 1jhbA7 LYS 20 HA 0.04 0.11 0.86 -0.75 4.32 4.57 1jhbA7 LYS 20 HB2 0.03 -0.00 0.01 -0.04 1.87 1.87 1jhbA7 LYS 20 HB3 0.03 0.03 -0.05 -0.04 1.79 1.76 1jhbA7 LYS 20 HG2 0.05 -0.06 0.02 -0.04 1.46 1.42 1jhbA7 LYS 20 HG3 0.04 -0.03 -0.32 -0.04 1.46 1.11 1jhbA7 LYS 20 HD2 0.03 0.00 -0.09 -0.04 1.69 1.59 1jhbA7 LYS 20 HD3 0.03 0.04 -0.07 -0.04 1.68 1.64 1jhbA7 LYS 20 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.86 1jhbA7 LYS 20 HE3 0.02 0.03 -0.06 -0.04 2.99 2.94 1jhbA7 PRO 21 HA 0.00 0.14 0.44 -0.51 4.44 4.50 1jhbA7 PRO 21 HB2 0.01 0.09 0.03 -0.04 2.28 2.36 1jhbA7 PRO 21 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1jhbA7 PRO 21 HG2 0.02 0.06 0.04 -0.04 2.03 2.10 1jhbA7 PRO 21 HG3 0.02 0.11 0.05 -0.04 2.03 2.16 1jhbA7 PRO 21 HD2 0.02 0.07 0.22 -0.04 3.68 3.95 1jhbA7 PRO 21 HD3 0.03 0.13 0.15 -0.04 3.65 3.92 1jhbA7 THR 22 H 0.02 0.06 -0.28 -0.55 8.28 7.53 1jhbA7 THR 22 HA 0.01 0.17 0.48 -0.75 4.39 4.30 1jhbA7 THR 22 HB 0.02 0.05 0.15 -0.04 4.32 4.50 1jhbA7 THR 22 HG23 0.01 0.02 -0.02 -0.04 1.22 1.19 1jhbA7 CYS 23 H 0.03 0.35 -0.79 -0.55 8.50 7.55 1jhbA7 CYS 23 HA 0.08 0.22 0.62 -0.75 4.58 4.74 1jhbA7 CYS 23 HB2 0.07 0.10 -0.01 -0.04 2.97 3.09 1jhbA7 CYS 23 HB3 0.07 0.10 0.09 -0.04 2.97 3.19 1jhbA7 PRO 24 HA -0.05 0.18 0.62 -0.51 4.44 4.68 1jhbA7 PRO 24 HB2 -0.23 0.05 0.02 -0.04 2.28 2.08 1jhbA7 PRO 24 HB3 -0.09 0.09 0.10 -0.04 2.02 2.08 1jhbA7 PRO 24 HG2 -0.35 0.01 0.08 -0.04 2.03 1.73 1jhbA7 PRO 24 HG3 -0.08 0.11 0.07 -0.04 2.03 2.09 1jhbA7 PRO 24 HD2 0.18 0.09 0.26 -0.04 3.68 4.16 1jhbA7 PRO 24 HD3 0.03 0.23 0.10 -0.04 3.65 3.97 1jhbA7 TYR 25 H 0.22 0.16 -0.06 -0.55 8.29 8.05 1jhbA7 TYR 25 HA -0.01 0.12 0.45 -0.75 4.56 4.38 1jhbA7 TYR 25 HB2 0.01 0.09 0.15 -0.04 3.06 3.27 1jhbA7 TYR 25 HB3 0.00 -0.01 0.11 -0.04 2.98 3.04 1jhbA7 TYR 25 HD2 0.00 -0.03 0.07 -0.04 7.15 7.15 1jhbA7 TYR 25 HE2 -0.00 0.04 0.02 -0.04 6.85 6.86 1jhbA7 CYS 26 H 0.12 0.05 -0.31 -0.55 8.50 7.81 1jhbA7 CYS 26 HA 0.06 0.04 0.47 -0.75 4.58 4.39 1jhbA7 CYS 26 HB2 0.04 0.28 0.13 -0.04 2.97 3.38 1jhbA7 CYS 26 HB3 0.02 0.01 -0.05 -0.04 2.97 2.92 1jhbA7 ARG 27 H -0.02 0.25 -0.24 -0.55 8.46 7.90 1jhbA7 ARG 27 HA -0.10 0.04 0.37 -0.75 4.34 3.90 1jhbA7 ARG 27 HB2 -0.05 0.05 0.15 -0.04 1.90 2.01 1jhbA7 ARG 27 HB3 -0.06 0.11 0.13 -0.04 1.80 1.94 1jhbA7 ARG 27 HG2 -0.07 -0.02 -0.04 -0.04 1.67 1.49 1jhbA7 ARG 27 HG3 -0.07 0.00 0.04 -0.04 1.67 1.60 1jhbA7 ARG 27 HD2 -0.06 0.01 -0.02 -0.04 3.22 3.10 1jhbA7 ARG 27 HD3 -0.05 0.01 -0.02 -0.04 3.22 3.12 1jhbA7 ARG 28 H -0.05 0.45 -0.23 -0.55 8.46 8.08 1jhbA7 ARG 28 HA -0.04 0.04 0.43 -0.75 4.34 4.01 1jhbA7 ARG 28 HB2 -0.08 0.04 0.12 -0.04 1.90 1.94 1jhbA7 ARG 28 HB3 0.02 0.08 0.18 -0.04 1.80 2.04 1jhbA7 ARG 28 HG2 0.03 -0.02 -0.09 -0.04 1.67 1.55 1jhbA7 ARG 28 HG3 -0.00 -0.04 -0.16 -0.04 1.67 1.43 1jhbA7 ARG 28 HD2 -0.06 -0.01 -0.02 -0.04 3.22 3.09 1jhbA7 ARG 28 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.15 1jhbA7 ALA 29 H 0.02 0.69 -0.06 -0.55 8.40 8.51 1jhbA7 ALA 29 HA 0.04 -0.00 0.29 -0.75 4.34 3.91 1jhbA7 ALA 29 HB3 0.07 -0.00 0.02 -0.04 1.41 1.45 1jhbA7 GLN 30 H -0.13 0.54 -0.24 -0.55 8.47 8.10 1jhbA7 GLN 30 HA -0.39 -0.00 0.43 -0.75 4.36 3.65 1jhbA7 GLN 30 HB2 -0.29 0.12 0.13 -0.04 2.15 2.07 1jhbA7 GLN 30 HB3 -0.44 0.01 -0.08 -0.04 2.02 1.47 1jhbA7 GLN 30 HG2 -0.96 -0.01 -0.04 -0.04 2.40 1.35 1jhbA7 GLN 30 HG3 -2.54 -0.02 -0.01 -0.04 2.39 -0.23 1jhbA7 GLN 30 HE21 -0.24 0.01 -0.16 -0.04 6.97 6.54 1jhbA7 GLN 30 HE22 -0.09 -0.14 -0.25 -0.04 7.69 7.17 1jhbA7 GLU 31 H -0.09 0.51 -0.10 -0.55 8.60 8.38 1jhbA7 GLU 31 HA -0.04 0.06 0.40 -0.75 4.29 3.96 1jhbA7 GLU 31 HB2 -0.03 -0.01 0.04 -0.04 2.09 2.05 1jhbA7 GLU 31 HB3 -0.06 -0.01 0.08 -0.04 1.99 1.96 1jhbA7 GLU 31 HG2 -0.05 0.18 0.27 -0.04 2.34 2.70 1jhbA7 GLU 31 HG3 -0.02 0.01 0.04 -0.04 2.34 2.32 1jhbA7 ILE 32 H -0.01 0.68 -0.05 -0.55 8.25 8.32 1jhbA7 ILE 32 HA 0.01 0.01 0.31 -0.75 4.18 3.76 1jhbA7 ILE 32 HB 0.02 0.09 0.04 -0.04 1.89 2.00 1jhbA7 ILE 32 HG12 0.01 0.00 -0.02 -0.04 1.49 1.44 1jhbA7 ILE 32 HG13 0.00 0.01 -0.02 -0.04 1.21 1.17 1jhbA7 ILE 32 HG23 0.04 -0.02 -0.24 -0.04 0.93 0.66 1jhbA7 ILE 32 HD13 0.02 -0.04 -0.12 -0.04 0.88 0.70 1jhbA7 LEU 33 H 0.06 0.54 -0.26 -0.55 8.37 8.17 1jhbA7 LEU 33 HA 0.07 0.04 0.47 -0.75 4.35 4.18 1jhbA7 LEU 33 HB2 0.23 0.14 0.10 -0.04 1.64 2.08 1jhbA7 LEU 33 HB3 0.16 -0.02 -0.13 -0.04 1.64 1.61 1jhbA7 LEU 33 HG 0.09 -0.04 -0.08 -0.04 1.64 1.56 1jhbA7 LEU 33 HD13 0.14 -0.03 -0.17 -0.04 0.93 0.83 1jhbA7 LEU 33 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 1jhbA7 SER 34 H 0.11 0.66 -0.01 -0.55 8.46 8.67 1jhbA7 SER 34 HA 0.13 0.02 0.22 -0.75 4.49 4.11 1jhbA7 SER 34 HB2 0.24 -0.02 0.14 -0.04 3.95 4.27 1jhbA7 SER 34 HB3 0.05 -0.00 0.05 -0.04 3.93 3.98 1jhbA7 GLN 35 H 0.04 0.35 -0.51 -0.55 8.47 7.81 1jhbA7 GLN 35 HA 0.02 -0.01 0.49 -0.75 4.36 4.10 1jhbA7 GLN 35 HB2 0.02 0.15 0.04 -0.04 2.15 2.32 1jhbA7 GLN 35 HB3 0.01 -0.09 -0.02 -0.04 2.02 1.88 1jhbA7 GLN 35 HG2 0.01 -0.08 0.01 -0.04 2.40 2.30 1jhbA7 GLN 35 HG3 0.01 -0.00 0.00 -0.04 2.39 2.35 1jhbA7 GLN 35 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.84 1jhbA7 GLN 35 HE22 -0.01 -0.09 -0.11 -0.04 7.69 7.44 1jhbA7 LEU 36 H 0.04 0.42 -0.26 -0.55 8.37 8.02 1jhbA7 LEU 36 HA 0.02 0.05 0.62 -0.75 4.35 4.28 1jhbA7 LEU 36 HB2 0.03 0.16 0.02 -0.04 1.64 1.81 1jhbA7 LEU 36 HB3 0.02 0.01 -0.10 -0.04 1.64 1.53 1jhbA7 LEU 36 HG 0.02 -0.09 -0.00 -0.04 1.64 1.53 1jhbA7 LEU 36 HD13 0.01 -0.01 0.02 -0.04 0.93 0.92 1jhbA7 LEU 36 HD23 0.02 0.03 -0.01 -0.04 0.89 0.90 1jhbA7 PRO 37 HA 0.02 0.13 0.64 -0.51 4.44 4.72 1jhbA7 PRO 37 HB2 0.01 -0.10 0.06 -0.04 2.28 2.21 1jhbA7 PRO 37 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1jhbA7 PRO 37 HG2 0.01 -0.08 0.19 -0.04 2.03 2.11 1jhbA7 PRO 37 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 1jhbA7 PRO 37 HD2 0.01 0.05 0.23 -0.04 3.68 3.92 1jhbA7 PRO 37 HD3 0.01 0.20 0.20 -0.04 3.65 4.01 1jhbA7 ILE 38 H 0.02 0.33 0.09 -0.55 8.25 8.14 1jhbA7 ILE 38 HA 0.00 0.09 0.35 -0.75 4.18 3.87 1jhbA7 ILE 38 HB 0.01 0.06 -0.06 -0.04 1.89 1.86 1jhbA7 ILE 38 HG12 0.01 -0.08 -0.13 -0.04 1.49 1.24 1jhbA7 ILE 38 HG13 0.01 0.09 -0.60 -0.04 1.21 0.68 1jhbA7 ILE 38 HG23 -0.02 -0.02 -0.20 -0.04 0.93 0.64 1jhbA7 ILE 38 HD13 0.02 0.02 -0.17 -0.04 0.88 0.72 1jhbA7 LYS 39 H -0.00 0.41 0.02 -0.55 8.42 8.29 1jhbA7 LYS 39 HA -0.00 -0.07 0.24 -0.75 4.32 3.74 1jhbA7 LYS 39 HB2 -0.01 0.01 0.26 -0.04 1.87 2.09 1jhbA7 LYS 39 HB3 -0.01 0.02 0.04 -0.04 1.79 1.80 1jhbA7 LYS 39 HG2 -0.00 -0.11 -0.02 -0.04 1.46 1.29 1jhbA7 LYS 39 HG3 -0.00 0.17 -0.07 -0.04 1.46 1.52 1jhbA7 LYS 39 HD2 -0.00 -0.10 0.02 -0.04 1.69 1.57 1jhbA7 LYS 39 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.55 1jhbA7 LYS 39 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 1jhbA7 LYS 39 HE3 -0.01 0.17 0.08 -0.04 2.99 3.19 1jhbA7 GLN 40 H -0.00 0.05 0.19 -0.55 8.47 8.17 1jhbA7 GLN 40 HA -0.00 0.07 0.31 -0.75 4.36 3.99 1jhbA7 GLN 40 HB2 0.00 -0.01 0.20 -0.04 2.15 2.30 1jhbA7 GLN 40 HB3 -0.00 0.00 0.15 -0.04 2.02 2.13 1jhbA7 GLN 40 HG2 0.01 -0.02 0.05 -0.04 2.40 2.39 1jhbA7 GLN 40 HG3 0.00 -0.00 0.05 -0.04 2.39 2.40 1jhbA7 GLN 40 HE21 0.01 -0.07 0.09 -0.04 6.97 6.96 1jhbA7 GLN 40 HE22 0.02 0.06 0.07 -0.04 7.69 7.80 1jhbA7 GLY 41 H -0.02 0.10 0.23 -0.55 8.43 8.19 1jhbA7 GLY 41 HA2 -0.03 -0.00 0.36 -0.51 4.01 3.82 1jhbA7 GLY 41 HA3 -0.02 0.14 0.69 -0.51 4.01 4.31 1jhbA7 LEU 42 H -0.04 0.74 -0.03 -0.55 8.37 8.50 1jhbA7 LEU 42 HA -0.05 0.09 0.43 -0.75 4.35 4.07 1jhbA7 LEU 42 HB2 -0.04 -0.05 -0.04 -0.04 1.64 1.47 1jhbA7 LEU 42 HB3 -0.04 -0.19 0.03 -0.04 1.64 1.40 1jhbA7 LEU 42 HG -0.02 0.07 0.02 -0.04 1.64 1.67 1jhbA7 LEU 42 HD13 -0.01 0.03 -0.11 -0.04 0.93 0.80 1jhbA7 LEU 42 HD23 -0.02 0.02 0.01 -0.04 0.89 0.87 1jhbA7 LEU 43 H -0.11 0.03 -0.20 -0.55 8.37 7.55 1jhbA7 LEU 43 HA -0.27 0.25 0.71 -0.75 4.35 4.29 1jhbA7 LEU 43 HB2 -0.12 0.00 0.02 -0.04 1.64 1.50 1jhbA7 LEU 43 HB3 -0.40 -0.04 -0.02 -0.04 1.64 1.14 1jhbA7 LEU 43 HG -0.06 -0.01 -0.14 -0.04 1.64 1.39 1jhbA7 LEU 43 HD13 -0.67 0.01 -0.22 -0.04 0.93 0.01 1jhbA7 LEU 43 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.66 1jhbA7 GLU 44 H -0.38 0.71 0.33 -0.55 8.60 8.71 1jhbA7 GLU 44 HA -0.29 0.07 0.74 -0.75 4.29 4.06 1jhbA7 GLU 44 HB2 -0.14 0.15 -0.16 -0.04 2.09 1.90 1jhbA7 GLU 44 HB3 -0.17 -0.01 0.11 -0.04 1.99 1.87 1jhbA7 GLU 44 HG2 -0.09 -0.10 -0.28 -0.04 2.34 1.83 1jhbA7 GLU 44 HG3 -0.07 -0.00 0.00 -0.04 2.34 2.23 1jhbA7 PHE 45 H -0.23 0.22 -0.00 -0.55 8.34 7.77 1jhbA7 PHE 45 HA -0.08 0.16 0.77 -0.75 4.62 4.72 1jhbA7 PHE 45 HB2 -0.01 -0.01 0.12 -0.04 3.15 3.20 1jhbA7 PHE 45 HB3 -0.02 -0.03 -0.02 -0.04 3.06 2.96 1jhbA7 PHE 45 HD2 -0.01 -0.00 -0.07 -0.04 7.28 7.15 1jhbA7 PHE 45 HE2 -0.00 0.04 -0.10 -0.04 7.38 7.27 1jhbA7 PHE 45 HZ -0.00 0.07 -0.04 -0.04 7.32 7.31 1jhbA7 VAL 46 H -0.12 0.62 0.22 -0.55 8.24 8.41 1jhbA7 VAL 46 HA 0.04 0.08 0.56 -0.75 4.13 4.06 1jhbA7 VAL 46 HB -0.35 -0.07 0.09 -0.04 2.12 1.75 1jhbA7 VAL 46 HG13 0.28 0.01 -0.14 -0.04 0.97 1.08 1jhbA7 VAL 46 HG23 -0.18 0.06 -0.09 -0.04 0.95 0.69 1jhbA7 ASP 47 H 0.09 0.26 0.17 -0.55 8.40 8.37 1jhbA7 ASP 47 HA 0.07 0.18 0.62 -0.75 4.63 4.74 1jhbA7 ASP 47 HB2 0.07 0.11 0.12 -0.04 2.71 2.97 1jhbA7 ASP 47 HB3 0.08 0.02 0.18 -0.04 2.70 2.94 1jhbA7 ILE 48 H 0.06 0.84 0.44 -0.55 8.25 9.04 1jhbA7 ILE 48 HA -0.16 0.13 0.42 -0.75 4.18 3.82 1jhbA7 ILE 48 HB -0.09 -0.06 0.07 -0.04 1.89 1.77 1jhbA7 ILE 48 HG12 0.05 0.11 -0.36 -0.04 1.49 1.25 1jhbA7 ILE 48 HG13 0.01 -0.07 -0.20 -0.04 1.21 0.90 1jhbA7 ILE 48 HG23 0.14 0.06 0.00 -0.04 0.93 1.09 1jhbA7 ILE 48 HD13 0.02 0.02 -0.12 -0.04 0.88 0.76 1jhbA7 THR 49 H 0.02 0.13 -0.28 -0.55 8.28 7.60 1jhbA7 THR 49 HA 0.00 0.05 0.49 -0.75 4.39 4.19 1jhbA7 THR 49 HB 0.02 0.11 0.16 -0.04 4.32 4.56 1jhbA7 THR 49 HG23 0.02 -0.02 0.03 -0.04 1.22 1.20 1jhbA7 ALA 50 H 0.05 0.27 -0.69 -0.55 8.40 7.48 1jhbA7 ALA 50 HA 0.08 0.06 0.32 -0.75 4.34 4.04 1jhbA7 ALA 50 HB3 0.21 0.01 0.07 -0.04 1.41 1.66 1jhbA7 THR 51 H 0.07 0.00 -0.61 -0.55 8.28 7.20 1jhbA7 THR 51 HA 0.03 0.25 0.41 -0.75 4.39 4.32 1jhbA7 THR 51 HB -0.05 0.05 0.19 -0.04 4.32 4.47 1jhbA7 THR 51 HG23 0.08 0.04 -0.07 -0.04 1.22 1.22 1jhbA7 ASN 52 H -0.07 0.02 0.21 -0.55 8.53 8.13 1jhbA7 ASN 52 HA -0.00 0.19 0.68 -0.75 4.76 4.88 1jhbA7 ASN 52 HB2 -0.02 0.10 -0.05 -0.04 2.88 2.87 1jhbA7 ASN 52 HB3 -0.05 0.02 0.05 -0.04 2.79 2.77 1jhbA7 ASN 52 HD21 -0.00 0.03 0.02 -0.04 7.03 7.03 1jhbA7 ASN 52 HD22 0.01 0.02 0.05 -0.04 7.74 7.77 1jhbA7 HIS 53 H 0.01 0.00 0.16 -0.55 8.41 8.04 1jhbA7 HIS 53 HA -0.01 0.09 0.43 -0.75 4.63 4.39 1jhbA7 HIS 53 HB2 0.05 0.03 0.10 -0.04 3.26 3.40 1jhbA7 HIS 53 HB3 -0.06 0.04 0.11 -0.04 3.20 3.25 1jhbA7 HIS 53 HD2 0.03 0.01 0.01 -0.04 6.97 6.97 1jhbA7 HIS 53 HE1 0.06 0.04 0.01 -0.04 7.75 7.82 1jhbA7 THR 54 H -0.01 0.05 -0.74 -0.55 8.28 7.03 1jhbA7 THR 54 HA -0.08 0.04 0.35 -0.75 4.39 3.94 1jhbA7 THR 54 HB -0.02 -0.05 -0.47 -0.04 4.32 3.74 1jhbA7 THR 54 HG23 0.00 -0.00 -0.03 -0.04 1.22 1.14 1jhbA7 ASN 55 H 0.01 0.28 -0.08 -0.55 8.53 8.19 1jhbA7 ASN 55 HA 0.01 0.03 0.26 -0.75 4.76 4.30 1jhbA7 ASN 55 HB2 0.02 0.03 0.09 -0.04 2.88 2.99 1jhbA7 ASN 55 HB3 0.01 0.03 0.07 -0.04 2.79 2.86 1jhbA7 ASN 55 HD21 0.02 0.06 0.12 -0.04 7.03 7.18 1jhbA7 ASN 55 HD22 0.01 -0.01 0.10 -0.04 7.74 7.81 1jhbA7 GLU 56 H 0.03 0.13 -0.30 -0.55 8.60 7.91 1jhbA7 GLU 56 HA 0.01 0.04 0.44 -0.75 4.29 4.03 1jhbA7 GLU 56 HB2 0.03 -0.01 0.13 -0.04 2.09 2.19 1jhbA7 GLU 56 HB3 -0.07 0.15 -0.03 -0.04 1.99 2.00 1jhbA7 GLU 56 HG2 0.01 0.02 0.04 -0.04 2.34 2.36 1jhbA7 GLU 56 HG3 0.05 -0.07 0.01 -0.04 2.34 2.29 1jhbA7 ILE 57 H -0.06 0.54 -0.06 -0.55 8.25 8.12 1jhbA7 ILE 57 HA -0.09 0.12 0.49 -0.75 4.18 3.94 1jhbA7 ILE 57 HB -0.14 0.05 0.20 -0.04 1.89 1.97 1jhbA7 ILE 57 HG12 -0.30 -0.01 -0.08 -0.04 1.49 1.06 1jhbA7 ILE 57 HG13 -0.28 0.03 -0.00 -0.04 1.21 0.92 1jhbA7 ILE 57 HG23 -0.16 -0.01 -0.16 -0.04 0.93 0.56 1jhbA7 ILE 57 HD13 -0.96 -0.03 -0.18 -0.04 0.88 -0.32 1jhbA7 GLN 58 H -0.02 0.64 0.01 -0.55 8.47 8.55 1jhbA7 GLN 58 HA 0.00 0.07 0.47 -0.75 4.36 4.15 1jhbA7 GLN 58 HB2 0.00 -0.01 -0.03 -0.04 2.15 2.07 1jhbA7 GLN 58 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1jhbA7 GLN 58 HG2 0.00 -0.05 -0.11 -0.04 2.40 2.20 1jhbA7 GLN 58 HG3 0.00 0.15 0.09 -0.04 2.39 2.58 1jhbA7 GLN 58 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 1jhbA7 GLN 58 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.59 1jhbA7 ASP 59 H 0.01 0.40 -0.13 -0.55 8.40 8.13 1jhbA7 ASP 59 HA 0.01 -0.05 0.39 -0.75 4.63 4.23 1jhbA7 ASP 59 HB2 0.02 0.13 0.22 -0.04 2.71 3.04 1jhbA7 ASP 59 HB3 0.03 -0.01 0.01 -0.04 2.70 2.69 1jhbA7 TYR 60 H 0.11 0.57 -0.30 -0.55 8.29 8.11 1jhbA7 TYR 60 HA -0.04 -0.04 0.45 -0.75 4.56 4.18 1jhbA7 TYR 60 HB2 -0.07 0.15 0.14 -0.04 3.06 3.23 1jhbA7 TYR 60 HB3 -0.11 0.12 0.19 -0.04 2.98 3.13 1jhbA7 TYR 60 HD2 -0.09 0.00 -0.02 -0.04 7.15 7.00 1jhbA7 TYR 60 HE2 -0.05 -0.02 0.02 -0.04 6.85 6.76 1jhbA7 LEU 61 H 0.03 0.60 -0.13 -0.55 8.37 8.33 1jhbA7 LEU 61 HA -0.04 -0.03 0.35 -0.75 4.35 3.87 1jhbA7 LEU 61 HB2 0.00 0.16 0.18 -0.04 1.64 1.94 1jhbA7 LEU 61 HB3 0.02 -0.02 0.07 -0.04 1.64 1.67 1jhbA7 LEU 61 HG -0.11 0.13 0.05 -0.04 1.64 1.68 1jhbA7 LEU 61 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.79 1jhbA7 LEU 61 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 1jhbA7 GLN 62 H -0.03 0.38 -0.51 -0.55 8.47 7.76 1jhbA7 GLN 62 HA -0.04 -0.16 0.32 -0.75 4.36 3.71 1jhbA7 GLN 62 HB2 -0.02 -0.15 -0.12 -0.04 2.15 1.81 1jhbA7 GLN 62 HB3 -0.03 0.25 0.11 -0.04 2.02 2.31 1jhbA7 GLN 62 HG2 -0.03 -0.03 -0.21 -0.04 2.40 2.09 1jhbA7 GLN 62 HG3 -0.02 -0.05 -0.07 -0.04 2.39 2.21 1jhbA7 GLN 62 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1jhbA7 GLN 62 HE22 -0.02 0.00 -0.06 -0.04 7.69 7.57 1jhbA7 GLN 63 H -0.09 0.38 -0.04 -0.55 8.47 8.18 1jhbA7 GLN 63 HA -0.08 0.01 0.31 -0.75 4.36 3.85 1jhbA7 GLN 63 HB2 -0.08 0.01 0.15 -0.04 2.15 2.19 1jhbA7 GLN 63 HB3 -0.28 0.08 0.14 -0.04 2.02 1.92 1jhbA7 GLN 63 HG2 -0.06 -0.02 0.04 -0.04 2.40 2.32 1jhbA7 GLN 63 HG3 -0.04 -0.04 0.01 -0.04 2.39 2.28 1jhbA7 GLN 63 HE21 -0.09 0.03 -0.09 -0.04 6.97 6.77 1jhbA7 GLN 63 HE22 -0.09 -0.01 -0.11 -0.04 7.69 7.44 1jhbA7 LEU 64 H -0.30 0.67 -0.07 -0.55 8.37 8.13 1jhbA7 LEU 64 HA -0.17 0.03 0.37 -0.75 4.35 3.83 1jhbA7 LEU 64 HB2 -0.62 -0.07 0.02 -0.04 1.64 0.93 1jhbA7 LEU 64 HB3 -0.31 0.08 0.01 -0.04 1.64 1.38 1jhbA7 LEU 64 HG 0.18 0.03 -0.28 -0.04 1.64 1.53 1jhbA7 LEU 64 HD13 0.03 -0.00 0.02 -0.04 0.93 0.94 1jhbA7 LEU 64 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.77 1jhbA7 THR 65 H -0.08 0.39 -0.20 -0.55 8.28 7.85 1jhbA7 THR 65 HA -0.06 0.16 0.95 -0.75 4.39 4.68 1jhbA7 THR 65 HB -0.18 -0.09 0.07 -0.04 4.32 4.08 1jhbA7 THR 65 HG23 -0.07 -0.02 -0.14 -0.04 1.22 0.95 1jhbA7 GLY 66 H -0.06 0.53 0.26 -0.55 8.43 8.61 1jhbA7 GLY 66 HA2 -0.04 0.02 0.35 -0.51 4.01 3.83 1jhbA7 GLY 66 HA3 -0.05 0.13 0.83 -0.51 4.01 4.41 1jhbA7 ALA 67 H -0.05 0.38 0.13 -0.55 8.40 8.31 1jhbA7 ALA 67 HA -0.03 0.04 0.32 -0.75 4.34 3.92 1jhbA7 ALA 67 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.35 1jhbA7 ARG 68 H -0.02 0.11 0.09 -0.55 8.46 8.08 1jhbA7 ARG 68 HA -0.01 0.31 0.59 -0.75 4.34 4.47 1jhbA7 ARG 68 HB2 -0.00 -0.13 -0.34 -0.04 1.90 1.39 1jhbA7 ARG 68 HB3 -0.01 0.02 -0.11 -0.04 1.80 1.66 1jhbA7 ARG 68 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.56 1jhbA7 ARG 68 HG3 -0.01 -0.02 -0.27 -0.04 1.67 1.33 1jhbA7 ARG 68 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.09 1jhbA7 ARG 68 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 1jhbA7 THR 69 H -0.02 -0.02 -0.14 -0.55 8.28 7.55 1jhbA7 THR 69 HA -0.02 0.03 0.52 -0.75 4.39 4.17 1jhbA7 THR 69 HB -0.07 0.04 -0.03 -0.04 4.32 4.21 1jhbA7 THR 69 HG23 -0.06 -0.00 0.03 -0.04 1.22 1.15 1jhbA7 VAL 70 H -0.00 0.13 0.21 -0.55 8.24 8.03 1jhbA7 VAL 70 HA 0.06 0.20 0.43 -0.75 4.13 4.07 1jhbA7 VAL 70 HB 0.08 -0.10 0.02 -0.04 2.12 2.08 1jhbA7 VAL 70 HG13 0.10 0.06 -0.18 -0.04 0.97 0.91 1jhbA7 VAL 70 HG23 0.03 0.01 0.02 -0.04 0.95 0.97 1jhbA7 PRO 71 HA 0.10 0.26 0.39 -0.51 4.44 4.68 1jhbA7 PRO 71 HB2 0.09 0.09 -0.17 -0.04 2.28 2.24 1jhbA7 PRO 71 HB3 0.09 -0.01 0.02 -0.04 2.02 2.07 1jhbA7 PRO 71 HG2 0.07 -0.05 -0.10 -0.04 2.03 1.91 1jhbA7 PRO 71 HG3 0.11 0.22 -0.16 -0.04 2.03 2.15 1jhbA7 PRO 71 HD2 0.05 0.06 0.14 -0.04 3.68 3.89 1jhbA7 PRO 71 HD3 0.13 -0.10 -0.06 -0.04 3.65 3.58 1jhbA7 ARG 72 H 0.15 0.36 0.10 -0.55 8.46 8.51 1jhbA7 ARG 72 HA 0.05 0.21 0.91 -0.75 4.34 4.75 1jhbA7 ARG 72 HB2 0.10 0.16 -0.15 -0.04 1.90 1.97 1jhbA7 ARG 72 HB3 0.26 -0.09 0.16 -0.04 1.80 2.08 1jhbA7 ARG 72 HG2 0.12 -0.04 -0.10 -0.04 1.67 1.61 1jhbA7 ARG 72 HG3 -0.01 0.05 -0.06 -0.04 1.67 1.61 1jhbA7 ARG 72 HD2 0.04 -0.03 -0.12 -0.04 3.22 3.06 1jhbA7 ARG 72 HD3 -0.02 0.03 -0.07 -0.04 3.22 3.11 1jhbA7 VAL 73 H 0.03 0.54 0.23 -0.55 8.24 8.49 1jhbA7 VAL 73 HA 0.10 0.14 0.74 -0.75 4.13 4.36 1jhbA7 VAL 73 HB 0.02 -0.01 0.07 -0.04 2.12 2.16 1jhbA7 VAL 73 HG13 0.04 0.01 -0.22 -0.04 0.97 0.76 1jhbA7 VAL 73 HG23 0.07 -0.01 -0.16 -0.04 0.95 0.82 1jhbA7 PHE 74 H 0.20 0.79 0.33 -0.55 8.34 9.11 1jhbA7 PHE 74 HA 0.06 0.20 0.73 -0.75 4.62 4.86 1jhbA7 PHE 74 HB2 0.17 0.07 0.04 -0.04 3.15 3.39 1jhbA7 PHE 74 HB3 0.10 -0.09 0.05 -0.04 3.06 3.08 1jhbA7 PHE 74 HD2 0.23 -0.02 -0.43 -0.04 7.28 7.02 1jhbA7 PHE 74 HE2 0.03 0.11 -0.26 -0.04 7.38 7.22 1jhbA7 PHE 74 HZ 0.01 0.07 -0.13 -0.04 7.32 7.23 1jhbA7 ILE 75 H 0.09 0.58 0.21 -0.55 8.25 8.58 1jhbA7 ILE 75 HA 0.06 0.08 0.97 -0.75 4.18 4.54 1jhbA7 ILE 75 HB 0.03 -0.03 0.09 -0.04 1.89 1.94 1jhbA7 ILE 75 HG12 0.02 0.01 -0.08 -0.04 1.49 1.39 1jhbA7 ILE 75 HG13 0.02 0.04 0.02 -0.04 1.21 1.24 1jhbA7 ILE 75 HG23 0.03 0.01 -0.19 -0.04 0.93 0.74 1jhbA7 ILE 75 HD13 0.03 -0.03 -0.16 -0.04 0.88 0.68 1jhbA7 GLY 76 H 0.06 0.70 0.41 -0.55 8.43 9.05 1jhbA7 GLY 76 HA2 0.04 0.01 0.65 -0.51 4.01 4.20 1jhbA7 GLY 76 HA3 0.05 0.04 0.36 -0.51 4.01 3.94 1jhbA7 LYS 77 H 0.09 0.15 -0.18 -0.55 8.42 7.92 1jhbA7 LYS 77 HA 0.06 -0.03 0.01 -0.75 4.32 3.61 1jhbA7 LYS 77 HB2 0.03 -0.10 -0.40 -0.04 1.87 1.36 1jhbA7 LYS 77 HB3 0.06 0.07 0.06 -0.04 1.79 1.94 1jhbA7 LYS 77 HG2 -0.05 -0.03 -0.02 -0.04 1.46 1.32 1jhbA7 LYS 77 HG3 -0.05 0.05 -0.30 -0.04 1.46 1.12 1jhbA7 LYS 77 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1jhbA7 LYS 77 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1jhbA7 LYS 77 HE2 -0.01 0.15 -0.01 -0.04 2.99 3.09 1jhbA7 LYS 77 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.85 1jhbA7 ASP 78 H 0.24 0.54 -0.64 -0.55 8.40 7.99 1jhbA7 ASP 78 HA 0.22 0.12 0.83 -0.75 4.63 5.04 1jhbA7 ASP 78 HB2 0.08 0.06 -0.09 -0.04 2.71 2.72 1jhbA7 ASP 78 HB3 0.05 -0.00 0.02 -0.04 2.70 2.72 1jhbA7 CYS 79 H -0.27 0.21 0.12 -0.55 8.50 8.01 1jhbA7 CYS 79 HA -0.68 0.16 0.80 -0.75 4.58 4.11 1jhbA7 CYS 79 HB2 -1.45 0.02 0.05 -0.04 2.97 1.54 1jhbA7 CYS 79 HB3 -0.40 0.06 0.16 -0.04 2.97 2.74 1jhbA7 ILE 80 H -0.13 0.49 0.33 -0.55 8.25 8.40 1jhbA7 ILE 80 HA -0.06 0.16 0.67 -0.75 4.18 4.20 1jhbA7 ILE 80 HB -0.02 -0.05 0.07 -0.04 1.89 1.84 1jhbA7 ILE 80 HG12 0.00 -0.02 -0.07 -0.04 1.49 1.35 1jhbA7 ILE 80 HG13 -0.02 0.12 0.03 -0.04 1.21 1.30 1jhbA7 ILE 80 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.84 1jhbA7 ILE 80 HD13 -0.01 -0.03 -0.34 -0.04 0.88 0.47 1jhbA7 GLY 81 H -0.12 0.22 -0.02 -0.55 8.43 7.96 1jhbA7 GLY 81 HA2 -0.07 0.11 0.20 -0.51 4.01 3.73 1jhbA7 GLY 81 HA3 -0.04 0.07 0.80 -0.51 4.01 4.33 1jhbA7 GLY 82 H -0.03 0.03 0.10 -0.55 8.43 7.99 1jhbA7 GLY 82 HA2 0.00 0.41 0.82 -0.51 4.01 4.74 1jhbA7 GLY 82 HA3 -0.02 -0.00 0.37 -0.51 4.01 3.84 1jhbA7 CYS 83 H -0.02 0.18 0.08 -0.55 8.50 8.20 1jhbA7 CYS 83 HA 0.05 0.12 0.31 -0.75 4.58 4.31 1jhbA7 CYS 83 HB2 0.06 0.06 0.08 -0.04 2.97 3.13 1jhbA7 CYS 83 HB3 0.07 0.01 -0.01 -0.04 2.97 3.01 1jhbA7 SER 84 H -0.01 0.06 -0.11 -0.55 8.46 7.85 1jhbA7 SER 84 HA 0.03 0.13 0.34 -0.75 4.49 4.23 1jhbA7 SER 84 HB2 -0.02 -0.02 0.07 -0.04 3.95 3.94 1jhbA7 SER 84 HB3 0.00 0.09 0.02 -0.04 3.93 4.00 1jhbA7 ASP 85 H -0.01 -0.02 -0.26 -0.55 8.40 7.57 1jhbA7 ASP 85 HA -0.00 0.08 0.45 -0.75 4.63 4.41 1jhbA7 ASP 85 HB2 -0.02 -0.14 0.05 -0.04 2.71 2.56 1jhbA7 ASP 85 HB3 -0.01 0.21 -0.06 -0.04 2.70 2.80 1jhbA7 LEU 86 H 0.01 0.54 -0.25 -0.55 8.37 8.12 1jhbA7 LEU 86 HA 0.01 -0.00 0.12 -0.75 4.35 3.73 1jhbA7 LEU 86 HB2 0.03 0.07 -0.08 -0.04 1.64 1.62 1jhbA7 LEU 86 HB3 0.04 0.03 0.05 -0.04 1.64 1.72 1jhbA7 LEU 86 HG 0.04 0.01 -0.31 -0.04 1.64 1.33 1jhbA7 LEU 86 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 1jhbA7 LEU 86 HD23 0.06 0.00 -0.12 -0.04 0.89 0.79 1jhbA7 VAL 87 H 0.03 0.54 -0.30 -0.55 8.24 7.95 1jhbA7 VAL 87 HA 0.02 0.03 0.47 -0.75 4.13 3.89 1jhbA7 VAL 87 HB 0.03 0.13 0.16 -0.04 2.12 2.40 1jhbA7 VAL 87 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 1jhbA7 VAL 87 HG23 0.04 -0.01 -0.01 -0.04 0.95 0.93 1jhbA7 SER 88 H 0.01 0.47 -0.06 -0.55 8.46 8.34 1jhbA7 SER 88 HA 0.01 0.00 0.36 -0.75 4.49 4.11 1jhbA7 SER 88 HB2 0.00 0.15 0.24 -0.04 3.95 4.30 1jhbA7 SER 88 HB3 0.00 -0.03 -0.10 -0.04 3.93 3.77 1jhbA7 LEU 89 H 0.01 0.63 -0.14 -0.55 8.37 8.33 1jhbA7 LEU 89 HA 0.01 -0.07 0.30 -0.75 4.35 3.83 1jhbA7 LEU 89 HB2 0.01 0.12 -0.02 -0.04 1.64 1.71 1jhbA7 LEU 89 HB3 0.01 -0.11 -0.05 -0.04 1.64 1.45 1jhbA7 LEU 89 HG 0.00 -0.06 -0.05 -0.04 1.64 1.49 1jhbA7 LEU 89 HD13 -0.00 0.00 -0.14 -0.04 0.93 0.75 1jhbA7 LEU 89 HD23 -0.00 0.01 -0.15 -0.04 0.89 0.71 1jhbA7 GLN 90 H 0.01 0.64 -0.23 -0.55 8.47 8.35 1jhbA7 GLN 90 HA 0.02 -0.02 0.37 -0.75 4.36 3.97 1jhbA7 GLN 90 HB2 0.02 0.03 0.04 -0.04 2.15 2.21 1jhbA7 GLN 90 HB3 0.02 0.00 0.13 -0.04 2.02 2.13 1jhbA7 GLN 90 HG2 0.02 -0.05 0.03 -0.04 2.40 2.36 1jhbA7 GLN 90 HG3 0.03 0.10 -0.07 -0.04 2.39 2.40 1jhbA7 GLN 90 HE21 0.02 0.54 0.12 -0.04 6.97 7.61 1jhbA7 GLN 90 HE22 0.01 -0.08 -0.02 -0.04 7.69 7.56 1jhbA7 GLN 91 H 0.01 0.67 0.09 -0.55 8.47 8.69 1jhbA7 GLN 91 HA 0.01 0.06 0.33 -0.75 4.36 4.01 1jhbA7 GLN 91 HB2 0.01 0.21 0.15 -0.04 2.15 2.48 1jhbA7 GLN 91 HB3 0.01 -0.02 -0.04 -0.04 2.02 1.92 1jhbA7 GLN 91 HG2 0.01 -0.00 0.03 -0.04 2.40 2.39 1jhbA7 GLN 91 HG3 0.01 -0.05 0.01 -0.04 2.39 2.32 1jhbA7 GLN 91 HE21 0.01 0.06 0.12 -0.04 6.97 7.12 1jhbA7 GLN 91 HE22 0.00 -0.03 0.01 -0.04 7.69 7.64 1jhbA7 SER 92 H 0.01 0.62 -0.01 -0.55 8.46 8.53 1jhbA7 SER 92 HA 0.00 0.13 0.74 -0.75 4.49 4.61 1jhbA7 SER 92 HB2 0.00 -0.04 0.10 -0.04 3.95 3.98 1jhbA7 SER 92 HB3 0.00 -0.02 0.04 -0.04 3.93 3.90 1jhbA7 GLY 93 H 0.01 0.24 -0.53 -0.55 8.43 7.60 1jhbA7 GLY 93 HA2 0.01 0.09 0.32 -0.51 4.01 3.92 1jhbA7 GLY 93 HA3 0.01 0.10 0.31 -0.51 4.01 3.91 1jhbA7 GLU 94 H 0.01 0.18 -0.15 -0.55 8.60 8.09 1jhbA7 GLU 94 HA 0.00 0.07 0.39 -0.75 4.29 4.00 1jhbA7 GLU 94 HB2 0.00 0.06 0.05 -0.04 2.09 2.16 1jhbA7 GLU 94 HB3 0.00 -0.05 0.10 -0.04 1.99 2.00 1jhbA7 GLU 94 HG2 -0.00 0.01 -0.03 -0.04 2.34 2.28 1jhbA7 GLU 94 HG3 0.00 -0.01 -0.15 -0.04 2.34 2.13 1jhbA7 LEU 95 H 0.01 0.56 -0.18 -0.55 8.37 8.21 1jhbA7 LEU 95 HA 0.01 0.02 0.26 -0.75 4.35 3.89 1jhbA7 LEU 95 HB2 0.01 -0.12 -0.50 -0.04 1.64 0.99 1jhbA7 LEU 95 HB3 0.01 0.10 -0.20 -0.04 1.64 1.52 1jhbA7 LEU 95 HG 0.02 0.00 -0.14 -0.04 1.64 1.48 1jhbA7 LEU 95 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 1jhbA7 LEU 95 HD23 0.03 0.03 -0.12 -0.04 0.89 0.79 1jhbA7 LEU 96 H 0.01 0.39 -0.51 -0.55 8.37 7.71 1jhbA7 LEU 96 HA 0.01 0.03 0.29 -0.75 4.35 3.93 1jhbA7 LEU 96 HB2 0.01 0.15 0.18 -0.04 1.64 1.94 1jhbA7 LEU 96 HB3 0.01 -0.02 0.06 -0.04 1.64 1.64 1jhbA7 LEU 96 HG 0.01 0.03 0.11 -0.04 1.64 1.75 1jhbA7 LEU 96 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 1jhbA7 LEU 96 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 1jhbA7 THR 97 H 0.01 0.32 -0.02 -0.55 8.28 8.04 1jhbA7 THR 97 HA 0.01 0.03 0.48 -0.75 4.39 4.14 1jhbA7 THR 97 HB 0.00 0.10 0.17 -0.04 4.32 4.56 1jhbA7 THR 97 HG23 0.00 -0.00 -0.02 -0.04 1.22 1.16 1jhbA7 ARG 98 H 0.01 0.49 -0.16 -0.55 8.46 8.25 1jhbA7 ARG 98 HA 0.01 0.03 0.25 -0.75 4.34 3.87 1jhbA7 ARG 98 HB2 0.01 0.12 0.06 -0.04 1.90 2.04 1jhbA7 ARG 98 HB3 0.01 0.00 0.02 -0.04 1.80 1.79 1jhbA7 ARG 98 HG2 0.01 -0.01 0.01 -0.04 1.67 1.63 1jhbA7 ARG 98 HG3 0.00 -0.03 -0.04 -0.04 1.67 1.55 1jhbA7 ARG 98 HD2 0.01 -0.04 -0.08 -0.04 3.22 3.07 1jhbA7 ARG 98 HD3 0.01 0.01 -0.12 -0.04 3.22 3.09 1jhbA7 LEU 99 H 0.01 0.68 -0.07 -0.55 8.37 8.44 1jhbA7 LEU 99 HA 0.01 0.03 0.59 -0.75 4.35 4.22 1jhbA7 LEU 99 HB2 0.01 0.15 0.15 -0.04 1.64 1.91 1jhbA7 LEU 99 HB3 0.01 -0.14 -0.10 -0.04 1.64 1.36 1jhbA7 LEU 99 HG 0.01 -0.04 -0.01 -0.04 1.64 1.56 1jhbA7 LEU 99 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1jhbA7 LEU 99 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 1jhbA7 LYS 100 H 0.01 0.74 0.04 -0.55 8.42 8.65 1jhbA7 LYS 100 HA 0.01 -0.22 0.34 -0.75 4.32 3.69 1jhbA7 LYS 100 HB2 0.01 0.18 0.20 -0.04 1.87 2.21 1jhbA7 LYS 100 HB3 0.01 0.03 0.06 -0.04 1.79 1.84 1jhbA7 LYS 100 HG2 0.00 0.01 0.16 -0.04 1.46 1.60 1jhbA7 LYS 100 HG3 0.01 -0.17 0.16 -0.04 1.46 1.42 1jhbA7 LYS 100 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 1jhbA7 LYS 100 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1jhbA7 LYS 100 HE2 0.00 0.08 -0.01 -0.04 2.99 3.03 1jhbA7 LYS 100 HE3 0.00 -0.09 -0.24 -0.04 2.99 2.62 1jhbA7 GLN 101 H 0.01 0.42 -0.28 -0.55 8.47 8.07 1jhbA7 GLN 101 HA 0.01 -0.00 0.42 -0.75 4.36 4.02 1jhbA7 GLN 101 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 1jhbA7 GLN 101 HB3 0.01 0.20 0.02 -0.04 2.02 2.21 1jhbA7 GLN 101 HG2 0.01 -0.04 0.06 -0.04 2.40 2.39 1jhbA7 GLN 101 HG3 0.01 -0.05 0.01 -0.04 2.39 2.31 1jhbA7 GLN 101 HE21 0.01 -0.00 -0.19 -0.04 6.97 6.74 1jhbA7 GLN 101 HE22 0.01 -0.02 -0.11 -0.04 7.69 7.53 1jhbA7 ILE 102 H 0.01 0.52 -0.28 -0.55 8.25 7.95 1jhbA7 ILE 102 HA 0.01 0.10 0.58 -0.75 4.18 4.11 1jhbA7 ILE 102 HB 0.01 -0.14 0.15 -0.04 1.89 1.87 1jhbA7 ILE 102 HG12 0.01 -0.06 0.02 -0.04 1.49 1.42 1jhbA7 ILE 102 HG13 0.01 0.13 -0.17 -0.04 1.21 1.13 1jhbA7 ILE 102 HG23 0.02 0.03 -0.01 -0.04 0.93 0.93 1jhbA7 ILE 102 HD13 0.00 -0.00 -0.27 -0.04 0.88 0.56 1jhbA7 GLY 103 H 0.00 0.43 -0.40 -0.55 8.43 7.92 1jhbA7 GLY 103 HA2 0.00 0.07 0.31 -0.51 4.01 3.87 1jhbA7 GLY 103 HA3 0.00 0.06 0.49 -0.51 4.01 4.06 1jhbA7 ALA 104 H 0.00 0.11 0.04 -0.55 8.40 8.01 1jhbA7 ALA 104 HA -0.00 0.12 0.60 -0.75 4.34 4.31 1jhbA7 ALA 104 HB3 0.00 -0.01 -0.15 -0.04 1.41 1.21 1jhbA7 LEU 105 H 0.00 0.06 0.06 -0.55 8.37 7.95 1jhbA7 LEU 105 HA 0.01 0.24 0.60 -0.75 4.35 4.44 1jhbA7 LEU 105 HB2 0.01 -0.02 0.03 -0.04 1.64 1.61 1jhbA7 LEU 105 HB3 0.01 0.08 0.15 -0.04 1.64 1.84 1jhbA7 LEU 105 HG 0.01 -0.10 0.12 -0.04 1.64 1.63 1jhbA7 LEU 105 HD13 0.01 -0.01 0.07 -0.04 0.93 0.95 1jhbA7 LEU 105 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 1jhbA7 GLN 106 H 0.00 0.15 0.01 -0.55 8.47 8.08 1jhbA7 GLN 106 HA 0.00 0.21 0.28 -0.75 4.36 4.10 1jhbA7 GLN 106 HB2 0.00 0.05 -0.04 -0.04 2.15 2.12 1jhbA7 GLN 106 HB3 0.00 -0.01 0.04 -0.04 2.02 2.01 1jhbA7 GLN 106 HG2 0.00 -0.02 0.01 -0.04 2.40 2.36 1jhbA7 GLN 106 HG3 0.00 0.05 -0.02 -0.04 2.39 2.38 1jhbA7 GLN 106 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1jhbA7 GLN 106 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65